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Kobayashi, Keita
New Glass, 39(2), p.13 - 17, 2024/07
The atomic arrangement in glass structures lacks periodicity, and the information obtained experimentally reflects an average structure. Therefore, to estimate the three-dimensional structure of glass materials, molecular dynamics simulations are effective. The results of molecular dynamics calculations strongly depend on the interatomic potential. We have created a machine learning potential (MLP) trained on first-principles calculation results for silica materials. This paper outlines our research of structural analysis of high-density silica glass using machine learning molecular dynamics (MLMD) with the MLP. The MLMD successfully reproduced the experimental data of silica glass. Furthermore, it was revealed that changes in the medium-range order structure in high-density silica glass are characterized by the deformation behavior of ring structures within the Si-O covalent bond network due to the compression.
Amamoto, Ippei; Myochin, Munetaka; Fukui, Toshiki*
New Glass, 22(2), p.21 - 26, 2007/06
As the electrolyte [LiCl-KCl] used in the pyrochemical reprocessing process by the electrorefining method will likely be contaminated by the accumulation of various fission products [FPs] after prolonged electrolytic operation, some measures, e.g., its replacement by a virgin electrolyte, etc. are necessary. The constant replacement of electrolyte, however, could lead to the generation of enormous amount of high level radioactive waste [HLW] because the spent electrolyte is a waste salt and is classified as HLW. From the viewpoints of environmental load reduction and economical improvement, it is desirable to have the spent electrolyte purified for recycling by removing its FPs. The FPs precipitation method by converting FPs to insoluble compounds such as phosphates could be one of the potential techniques to remove FPs. Subsequently, it is necessary to immobilise FPs precipitates by vitrification or some other methods. The possibility and potential advantages of the vitrification of FPs phosphates using the iron phosphate glass is introduced in this paper. At the same time, comparisons are made with the borosilicate immobilisation method.